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3-isovaleroyloxy-6-hydroxytropane
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CC(CC(=O)OC1C[C@@H]2CC([C@H](C1)N2C)O)C |
|---|---|
| InChI | InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9-,10?,11+,12?/m1/s1 |
| InChIKey | APLLVFVOTXZBFO-ZYGVAYEYSA-N |
| Formula | C13H23NO3 |
| HBA | 4 |
| HBD | 1 |
| MW | 241.33 |
| Rotatable Bonds | 3 |
| TPSA | 49.77 |
| LogP | 1.17 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 241.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
3-isovaleroyloxy-6-hydroxytropane
3-Isovaleryloxy-6-hydroxytropane
APLLVFVOTXZBFO-ZYGVAYEYSA-N
Pubchem:
91750087
No compound-protein relationship available.
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 241.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.51
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.15
- Plasma Protein Binding
- 19.48
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.27
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.41
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.48
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.88
- Rat (Acute)
- 2.0
- Rat (Chronic Oral)
- 1.31
- Fathead Minnow
- 3.44
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 282.73
- Hydration Free Energy
- -7.94
- Log(D) at pH=7.4
- 0.17
- Log(P)
- 1.64
- Log S
- -0.98
- Log(Vapor Pressure)
- -4.92
- Melting Point
- 110.28
- pKa Acid
- 8.68
- pKa Basic
- 8.64
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.8081 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.8081 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 3 | 0.7141 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 3 | 0.7141 |